GENERAL INFO

Title: 000246190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22Cl2N2O2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2445.43481909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1796 2.4846 3.6621 5.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5459 -158.3087 -165.3891 -2.9814 25.3037 -1.5853

JOB |

Energies

Energy Value Units
SCF Done: -2445.43465766 Eh
Zero-point correction 0.335746 Eh
Thermal correction to Energy 0.361066 Eh
Thermal correction to Enthalpy 0.362010 Eh
Thermal correction to Gibbs Free Energy 0.272741 Eh
Sum of electronic and zero-point Energies -2445.098912 Eh
Sum of electronic and thermal Energies -2445.073591 Eh
Sum of electronic and thermal Enthalpies -2445.072647 Eh
Sum of electronic and thermal Free Energies -2445.161917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7024 -2.4345 -4.0575 5.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8723 -160.0863 -153.6664 -0.7832 -25.4543 -7.1609

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